Modeling and simulation of the enzymatic kinetics for the production of Galactooligosaccharides (GOS) using an Artificial Neural Network hybrid model

Abstract

Due to the complexity of biochemical systems, the development of traditional phenomenological models is limited if the underlying mechanics are not entirely known. As an alternative, hybrid model frameworks, consisting of data-driven models complemented with first principles models like conservation law, are starting to be used for complex systems. In this work, a comparison of the modeling capabilities between a data-driven model and a hybrid model was developed. The enzymatic production of Galactooligosaccharides (GOS) with the effect of metallic ions was considered as case study. Compared with the experimental results, predictions from data-driven model achieve an $R^2$ of 0.9188 in the best training fold, and the hybrid model an $R^2$ of 0.9696 in the best training fold. Illogical predictions were avoided by including non-phenomenological first-principles constraints into the hybrid model. Finally, an optimization analysis was carried out to find the highest GOS productivity using the hybrid model, optimization results present a deviation of 5.99 % compared to the highest productivity found from experimental data.